N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 683931
• Molecular Formular: C13H14N4O3S
• Molecular Mass: 306.34026
• Monoisotopic Mass: 306.07866133
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(n[nH]2)c2n(ccc2)C)C=C1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H14N4O3S/c1-17-5-2-3-12(17)10-7-11(16-15-10)13(18)14-9-4-6-21(19,20)8-9/h2-7,9H,8H2,1H3,(H,14,18)(H,15,16)
• InChIKey: NKHPGSGYCVHPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.368448
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37543562
• LogD (pH = 7.4): -0.37989858
• Log P: -0.37536734
• Molar Refractivity: 78.3563 cm^3
• Polarizability: 30.988676 Å^3
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.31
• LOG S: -1.62
• Polar Surface Area: 96.85 Å^2
• Rotatable Bonds: 3